[2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate

C53H66N4O10S2 — CID 144634982

About [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate

[2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate (PubChem CID 144634982) has the molecular formula C53H66N4O10S2 and a molecular weight of 983.26 g/mol. Its IUPAC name is [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate
• PubChem CID: 144634982
• Molecular Formula: C53H66N4O10S2
• Molecular Weight: 983.26 g/mol
• Exact Mass: 982.42
• IUPAC Name: [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O[C@@H]1OC1c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC(=O)c1ccccc1OC(=O)c1ccccc1O
• InChI: InChI=1S/C53H66N4O10S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-46(60)64-39-53(2,3)48(67-52-47(66-52)40-25-24-32-54-38-40)50(62)56-33-31-45(59)55-34-36-68-69-37-35-57-49(61)42-27-21-23-29-44(42)65-51(63)41-26-20-22-28-43(41)58/h5-6,8-9,11-12,14-17,20-29,32,38,47-48,52,58H,4,7,10,13,18-19,30-31,33-37,39H2,1-3H3,(H,55,59)(H,56,62)(H,57,61)/b6-5-,9-8-,12-11-,15-14+,17-16-/t47?,48-,52-/m0/s1
• InChIKey: YWZDWPHBYFFNBW-URZHTDILSA-N
• XLogP: 9.32
• TPSA: 194.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.26
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate?

The IUPAC name of [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate (CID 144634982) is [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate.

What is the SMILES notation for [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate?

The canonical SMILES for [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate is CC/C=C\C/C=C\C/C=C\C/C=C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O[C@@H]1OC1c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC(=O)c1ccccc1OC(=O)c1ccccc1O.

What is the InChIKey of [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate?

The InChIKey is YWZDWPHBYFFNBW-URZHTDILSA-N. The full InChI is InChI=1S/C53H66N4O10S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-46(60)64-39-53(2,3)48(67-52-47(66-52)40-25-24-32-54-38-40)50(62)56-33-31-45(59)55-34-36-68-69-37-35-57-49(61)42-27-21-23-29-44(42)65-51(63)41-26-20-22-28-43(41)58/h5-6,8-9,11-12,14-17,20-29,32,38,47-48,52,58H,4,7,10,13,18-19,30-31,33-37,39H2,1-3H3,(H,55,59)(H,56,62)(H,57,61)/b6-5-,9-8-,12-11-,15-14+,17-16-/t47?,48-,52-/m0/s1.

What are the key properties of [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate?

[2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate has a molecular weight of 983.26 g/mol, XLogP of 9.32, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate is sourced from PubChem (CID 144634982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).